4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol

C22H17BrN4OS — CID 135504179

IUPAC4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
SMILESCc1cc(C)c2nc(/N=C/c3cc(/N=N/c4cccc(Br)c4)ccc3O)sc2c1
InChIInChI=1S/C22H17BrN4OS/c1-13-8-14(2)21-20(9-13)29-22(25-21)24-12-15-10-18(6-7-19(15)28)27-26-17-5-3-4-16(23)11-17/h3-12,28H,1-2H3/b24-12+,27-26+
InChIKeyRQPQKYUCGHYHBZ-SMUXYBERSA-N
MW465.38 g/mol
LogP7.55
Rot. Bonds4

About 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol

4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol (PubChem CID 135504179) has the molecular formula C22H17BrN4OS and a molecular weight of 465.38 g/mol. Its IUPAC name is 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
PubChem CID135504179
Molecular FormulaC22H17BrN4OS
Molecular Weight465.38 g/mol
Exact Mass464.03
IUPAC Name4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
SMILESCc1cc(C)c2nc(/N=C/c3cc(/N=N/c4cccc(Br)c4)ccc3O)sc2c1
InChIInChI=1S/C22H17BrN4OS/c1-13-8-14(2)21-20(9-13)29-22(25-21)24-12-15-10-18(6-7-19(15)28)27-26-17-5-3-4-16(23)11-17/h3-12,28H,1-2H3/b24-12+,27-26+
InChIKeyRQPQKYUCGHYHBZ-SMUXYBERSA-N
XLogP7.55
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The IUPAC name of 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol (CID 135504179) is 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol is Cc1cc(C)c2nc(/N=C/c3cc(/N=N/c4cccc(Br)c4)ccc3O)sc2c1.
What is the InChIKey of 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The InChIKey is RQPQKYUCGHYHBZ-SMUXYBERSA-N. The full InChI is InChI=1S/C22H17BrN4OS/c1-13-8-14(2)21-20(9-13)29-22(25-21)24-12-15-10-18(6-7-19(15)28)27-26-17-5-3-4-16(23)11-17/h3-12,28H,1-2H3/b24-12+,27-26+.
What are the key properties of 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol has a molecular weight of 465.38 g/mol, XLogP of 7.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 135504179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).